data_50203 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50203 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments of the cGMP-Binding Domain D of the Plasmodium falciparum PKG (cGMP-bound) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-24 _Entry.Accession_date 2020-02-24 _Entry.Last_release_date 2020-02-25 _Entry.Original_release_date 2020-02-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Jung Ah' Byun . . . . 50203 2 Katherine Van . . . . 50203 3 Madoka Akimoto . . . . 50203 4 Giuseppe Melacini . . . . 50203 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50203 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 50203 '15N chemical shifts' 114 50203 '1H chemical shifts' 114 50203 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-08-25 2020-02-24 update BMRB 'update entry citation' 50203 1 . . 2020-04-21 2020-02-24 original author 'original release' 50203 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50203 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32317283 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mechanism of allosteric inhibition in the Plasmodium falciparum cGMP-dependent protein kinase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 295 _Citation.Journal_issue 25 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8480 _Citation.Page_last 8491 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Jung Ah' Byun . . . . 50203 1 2 Katherine Van . . . . 50203 1 3 Jinfeng Huang . . . . 50203 1 4 Philipp Henning . . . . 50203 1 5 Eugen Franz . . . . 50203 1 6 Madoka Akimoto . . . . 50203 1 7 Friedrich Herberg . W. . . 50203 1 8 Choel Kim . . . . 50203 1 9 Giuseppe Melacini . . . . 50203 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50203 _Assembly.ID 1 _Assembly.Name 'cGMP-bound CBD-D of Plasmodium falciparum PKG' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PfPKG CBD-D' 1 $entity_1 . . yes native no no . . . 50203 1 2 cGMP 2 $entity_PCG . . no native no no . . . 50203 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50203 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DASIDYNNKKSIIKKMYIFR YLTDKQCNLLIEAFRTTRYE EGDYIIQEGEVGSRFYIIKN GEVEIVKNKKRLRTLGKNDY FGERALLYDEPRTASVISKV NNVECWFVDKSVFLQIIQGP MLAHLEERIKMQDTKVEMDE LE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 142 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 50203 1 2 . ALA . 50203 1 3 . SER . 50203 1 4 . ILE . 50203 1 5 . ASP . 50203 1 6 . TYR . 50203 1 7 . ASN . 50203 1 8 . ASN . 50203 1 9 . LYS . 50203 1 10 . LYS . 50203 1 11 . SER . 50203 1 12 . ILE . 50203 1 13 . ILE . 50203 1 14 . LYS . 50203 1 15 . LYS . 50203 1 16 . MET . 50203 1 17 . TYR . 50203 1 18 . ILE . 50203 1 19 . PHE . 50203 1 20 . ARG . 50203 1 21 . TYR . 50203 1 22 . LEU . 50203 1 23 . THR . 50203 1 24 . ASP . 50203 1 25 . LYS . 50203 1 26 . GLN . 50203 1 27 . CYS . 50203 1 28 . ASN . 50203 1 29 . LEU . 50203 1 30 . LEU . 50203 1 31 . ILE . 50203 1 32 . GLU . 50203 1 33 . ALA . 50203 1 34 . PHE . 50203 1 35 . ARG . 50203 1 36 . THR . 50203 1 37 . THR . 50203 1 38 . ARG . 50203 1 39 . TYR . 50203 1 40 . GLU . 50203 1 41 . GLU . 50203 1 42 . GLY . 50203 1 43 . ASP . 50203 1 44 . TYR . 50203 1 45 . ILE . 50203 1 46 . ILE . 50203 1 47 . GLN . 50203 1 48 . GLU . 50203 1 49 . GLY . 50203 1 50 . GLU . 50203 1 51 . VAL . 50203 1 52 . GLY . 50203 1 53 . SER . 50203 1 54 . ARG . 50203 1 55 . PHE . 50203 1 56 . TYR . 50203 1 57 . ILE . 50203 1 58 . ILE . 50203 1 59 . LYS . 50203 1 60 . ASN . 50203 1 61 . GLY . 50203 1 62 . GLU . 50203 1 63 . VAL . 50203 1 64 . GLU . 50203 1 65 . ILE . 50203 1 66 . VAL . 50203 1 67 . LYS . 50203 1 68 . ASN . 50203 1 69 . LYS . 50203 1 70 . LYS . 50203 1 71 . ARG . 50203 1 72 . LEU . 50203 1 73 . ARG . 50203 1 74 . THR . 50203 1 75 . LEU . 50203 1 76 . GLY . 50203 1 77 . LYS . 50203 1 78 . ASN . 50203 1 79 . ASP . 50203 1 80 . TYR . 50203 1 81 . PHE . 50203 1 82 . GLY . 50203 1 83 . GLU . 50203 1 84 . ARG . 50203 1 85 . ALA . 50203 1 86 . LEU . 50203 1 87 . LEU . 50203 1 88 . TYR . 50203 1 89 . ASP . 50203 1 90 . GLU . 50203 1 91 . PRO . 50203 1 92 . ARG . 50203 1 93 . THR . 50203 1 94 . ALA . 50203 1 95 . SER . 50203 1 96 . VAL . 50203 1 97 . ILE . 50203 1 98 . SER . 50203 1 99 . LYS . 50203 1 100 . VAL . 50203 1 101 . ASN . 50203 1 102 . ASN . 50203 1 103 . VAL . 50203 1 104 . GLU . 50203 1 105 . CYS . 50203 1 106 . TRP . 50203 1 107 . PHE . 50203 1 108 . VAL . 50203 1 109 . ASP . 50203 1 110 . LYS . 50203 1 111 . SER . 50203 1 112 . VAL . 50203 1 113 . PHE . 50203 1 114 . LEU . 50203 1 115 . GLN . 50203 1 116 . ILE . 50203 1 117 . ILE . 50203 1 118 . GLN . 50203 1 119 . GLY . 50203 1 120 . PRO . 50203 1 121 . MET . 50203 1 122 . LEU . 50203 1 123 . ALA . 50203 1 124 . HIS . 50203 1 125 . LEU . 50203 1 126 . GLU . 50203 1 127 . GLU . 50203 1 128 . ARG . 50203 1 129 . ILE . 50203 1 130 . LYS . 50203 1 131 . MET . 50203 1 132 . GLN . 50203 1 133 . ASP . 50203 1 134 . THR . 50203 1 135 . LYS . 50203 1 136 . VAL . 50203 1 137 . GLU . 50203 1 138 . MET . 50203 1 139 . ASP . 50203 1 140 . GLU . 50203 1 141 . LEU . 50203 1 142 . GLU . 50203 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 50203 1 . ALA 2 2 50203 1 . SER 3 3 50203 1 . ILE 4 4 50203 1 . ASP 5 5 50203 1 . TYR 6 6 50203 1 . ASN 7 7 50203 1 . ASN 8 8 50203 1 . LYS 9 9 50203 1 . LYS 10 10 50203 1 . SER 11 11 50203 1 . ILE 12 12 50203 1 . ILE 13 13 50203 1 . LYS 14 14 50203 1 . LYS 15 15 50203 1 . MET 16 16 50203 1 . TYR 17 17 50203 1 . ILE 18 18 50203 1 . PHE 19 19 50203 1 . ARG 20 20 50203 1 . TYR 21 21 50203 1 . LEU 22 22 50203 1 . THR 23 23 50203 1 . ASP 24 24 50203 1 . LYS 25 25 50203 1 . GLN 26 26 50203 1 . CYS 27 27 50203 1 . ASN 28 28 50203 1 . LEU 29 29 50203 1 . LEU 30 30 50203 1 . ILE 31 31 50203 1 . GLU 32 32 50203 1 . ALA 33 33 50203 1 . PHE 34 34 50203 1 . ARG 35 35 50203 1 . THR 36 36 50203 1 . THR 37 37 50203 1 . ARG 38 38 50203 1 . TYR 39 39 50203 1 . GLU 40 40 50203 1 . GLU 41 41 50203 1 . GLY 42 42 50203 1 . ASP 43 43 50203 1 . TYR 44 44 50203 1 . ILE 45 45 50203 1 . ILE 46 46 50203 1 . GLN 47 47 50203 1 . GLU 48 48 50203 1 . GLY 49 49 50203 1 . GLU 50 50 50203 1 . VAL 51 51 50203 1 . GLY 52 52 50203 1 . SER 53 53 50203 1 . ARG 54 54 50203 1 . PHE 55 55 50203 1 . TYR 56 56 50203 1 . ILE 57 57 50203 1 . ILE 58 58 50203 1 . LYS 59 59 50203 1 . ASN 60 60 50203 1 . GLY 61 61 50203 1 . GLU 62 62 50203 1 . VAL 63 63 50203 1 . GLU 64 64 50203 1 . ILE 65 65 50203 1 . VAL 66 66 50203 1 . LYS 67 67 50203 1 . ASN 68 68 50203 1 . LYS 69 69 50203 1 . LYS 70 70 50203 1 . ARG 71 71 50203 1 . LEU 72 72 50203 1 . ARG 73 73 50203 1 . THR 74 74 50203 1 . LEU 75 75 50203 1 . GLY 76 76 50203 1 . LYS 77 77 50203 1 . ASN 78 78 50203 1 . ASP 79 79 50203 1 . TYR 80 80 50203 1 . PHE 81 81 50203 1 . GLY 82 82 50203 1 . GLU 83 83 50203 1 . ARG 84 84 50203 1 . ALA 85 85 50203 1 . LEU 86 86 50203 1 . LEU 87 87 50203 1 . TYR 88 88 50203 1 . ASP 89 89 50203 1 . GLU 90 90 50203 1 . PRO 91 91 50203 1 . ARG 92 92 50203 1 . THR 93 93 50203 1 . ALA 94 94 50203 1 . SER 95 95 50203 1 . VAL 96 96 50203 1 . ILE 97 97 50203 1 . SER 98 98 50203 1 . LYS 99 99 50203 1 . VAL 100 100 50203 1 . ASN 101 101 50203 1 . ASN 102 102 50203 1 . VAL 103 103 50203 1 . GLU 104 104 50203 1 . CYS 105 105 50203 1 . TRP 106 106 50203 1 . PHE 107 107 50203 1 . VAL 108 108 50203 1 . ASP 109 109 50203 1 . LYS 110 110 50203 1 . SER 111 111 50203 1 . VAL 112 112 50203 1 . PHE 113 113 50203 1 . LEU 114 114 50203 1 . GLN 115 115 50203 1 . ILE 116 116 50203 1 . ILE 117 117 50203 1 . GLN 118 118 50203 1 . GLY 119 119 50203 1 . PRO 120 120 50203 1 . MET 121 121 50203 1 . LEU 122 122 50203 1 . ALA 123 123 50203 1 . HIS 124 124 50203 1 . LEU 125 125 50203 1 . GLU 126 126 50203 1 . GLU 127 127 50203 1 . ARG 128 128 50203 1 . ILE 129 129 50203 1 . LYS 130 130 50203 1 . MET 131 131 50203 1 . GLN 132 132 50203 1 . ASP 133 133 50203 1 . THR 134 134 50203 1 . LYS 135 135 50203 1 . VAL 136 136 50203 1 . GLU 137 137 50203 1 . MET 138 138 50203 1 . ASP 139 139 50203 1 . GLU 140 140 50203 1 . LEU 141 141 50203 1 . GLU 142 142 50203 1 stop_ save_ save_entity_PCG _Entity.Sf_category entity _Entity.Sf_framecode entity_PCG _Entity.Entry_ID 50203 _Entity.ID 2 _Entity.BMRB_code PCG _Entity.Name 'CYCLIC GUANOSINE MONOPHOSPHATE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PCG _Entity.Nonpolymer_comp_label $chem_comp_PCG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 345.205 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CYCLIC GUANOSINE MONOPHOSPHATE' BMRB 50203 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CYCLIC GUANOSINE MONOPHOSPHATE' BMRB 50203 2 PCG 'Three letter code' 50203 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PCG $chem_comp_PCG 50203 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50203 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 5833 organism . 'plasdmodium falciparum' 'plasdmodium falciparum' . . Eukaryota . Plasdmodium falciparum . . . . . . . . . . . . . 50203 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50203 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pQTEV . . . 50203 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCG _Chem_comp.Entry_ID 50203 _Chem_comp.ID PCG _Chem_comp.Provenance PDB _Chem_comp.Name 'CYCLIC GUANOSINE MONOPHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PCG _Chem_comp.PDB_code PCG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PCG _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N5 O7 P' _Chem_comp.Formula_weight 345.205 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BE4 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 50203 PCG NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O SMILES_CANONICAL CACTVS 3.341 50203 PCG NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O SMILES CACTVS 3.341 50203 PCG O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N SMILES ACDLabs 10.04 50203 PCG ZOOGRGPOEVQQDX-UUOKFMHZSA-N InChIKey InChI 1.03 50203 PCG c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 50203 PCG c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50203 PCG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one ; 'SYSTEMATIC NAME' ACDLabs 10.04 50203 PCG 2-amino-9-[(4R,6S,7R,8R)-4,7-dihydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-1H-purin-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50203 PCG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PA PA PA PA . P . . R 0 . . . 1 no no . . . . 19.792 . 82.357 . 15.685 . 0.069 0.439 4.367 1 . 50203 PCG O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 20.079 . 83.173 . 16.893 . 0.948 0.740 5.682 2 . 50203 PCG O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 20.667 . 82.805 . 14.579 . -1.083 1.366 4.330 3 . 50203 PCG O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 18.460 . 82.512 . 15.037 . -0.470 -1.072 4.427 4 . 50203 PCG C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 17.270 . 81.875 . 15.508 . -1.161 -1.359 3.204 5 . 50203 PCG C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 17.689 . 80.972 . 16.617 . -0.181 -1.165 2.062 6 . 50203 PCG O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 16.757 . 80.630 . 17.619 . -0.675 -1.474 0.759 7 . 50203 PCG C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 18.974 . 80.135 . 16.722 . 0.149 0.347 1.958 8 . 50203 PCG O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 20.020 . 80.947 . 16.183 . 0.981 0.674 3.053 9 . 50203 PCG C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 18.902 . 79.921 . 18.269 . 0.820 0.410 0.575 10 . 50203 PCG O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 19.145 . 81.067 . 19.087 . 2.239 0.293 0.698 11 . 50203 PCG C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 17.375 . 79.639 . 18.439 . 0.218 -0.809 -0.164 12 . 50203 PCG N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 16.911 . 78.432 . 17.754 . -0.527 -0.360 -1.343 13 . 50203 PCG C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 16.818 . 77.952 . 16.446 . -1.849 -0.024 -1.382 14 . 50203 PCG N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 16.332 . 76.742 . 16.412 . -2.179 0.328 -2.590 15 . 50203 PCG C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 16.030 . 76.436 . 17.766 . -1.092 0.240 -3.395 16 . 50203 PCG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.457 . 75.237 . 18.300 . -0.861 0.492 -4.768 17 . 50203 PCG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 15.058 . 74.211 . 17.675 . -1.762 0.877 -5.493 18 . 50203 PCG N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 15.393 . 75.373 . 19.705 . 0.385 0.299 -5.254 19 . 50203 PCG C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 15.750 . 76.505 . 20.466 . 1.383 -0.137 -4.435 20 . 50203 PCG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 15.543 . 76.332 . 21.796 . 2.637 -0.330 -4.958 21 . 50203 PCG N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 16.221 . 77.690 . 19.980 . 1.181 -0.374 -3.159 22 . 50203 PCG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 16.332 . 77.525 . 18.617 . -0.024 -0.200 -2.605 23 . 50203 PCG HO1A HO1A HO1A AHO1 . H . . N 0 . . . 0 no no . . . . 19.517 . 82.885 . 17.603 . 0.366 0.612 6.443 24 . 50203 PCG H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 16.469 . 82.593 . 15.800 . -2.004 -0.678 3.087 25 . 50203 PCG H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 16.699 . 81.353 . 14.704 . -1.517 -2.390 3.214 26 . 50203 PCG H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 18.244 . 81.921 . 16.436 . 0.730 -1.731 2.257 27 . 50203 PCG H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 19.122 . 79.170 . 16.183 . -0.767 0.936 1.981 28 . 50203 PCG H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 19.661 . 79.164 . 18.576 . 0.555 1.334 0.061 29 . 50203 PCG HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 19.101 . 80.937 . 20.027 . 2.601 0.340 -0.196 30 . 50203 PCG H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 17.159 . 79.591 . 19.531 . 1.013 -1.490 -0.466 31 . 50203 PCG H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 17.103 . 78.481 . 15.521 . -2.521 -0.048 -0.537 32 . 50203 PCG HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 15.051 . 74.565 . 20.226 . 0.568 0.464 -6.192 33 . 50203 PCG HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 15.801 . 77.150 . 22.346 . 3.359 -0.636 -4.387 34 . 50203 PCG HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 16.022 . 75.498 . 22.134 . 2.801 -0.163 -5.900 35 . 50203 PCG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING PA O1A no N 1 . 50203 PCG 2 . DOUB PA O2A no N 2 . 50203 PCG 3 . SING PA O5' no N 3 . 50203 PCG 4 . SING PA O3' no N 4 . 50203 PCG 5 . SING O1A HO1A no N 5 . 50203 PCG 6 . SING O5' C5' no N 6 . 50203 PCG 7 . SING C5' C4' no N 7 . 50203 PCG 8 . SING C5' H5'1 no N 8 . 50203 PCG 9 . SING C5' H5'2 no N 9 . 50203 PCG 10 . SING C4' O4' no N 10 . 50203 PCG 11 . SING C4' C3' no N 11 . 50203 PCG 12 . SING C4' H4' no N 12 . 50203 PCG 13 . SING O4' C1' no N 13 . 50203 PCG 14 . SING C3' O3' no N 14 . 50203 PCG 15 . SING C3' C2' no N 15 . 50203 PCG 16 . SING C3' H3' no N 16 . 50203 PCG 17 . SING C2' O2' no N 17 . 50203 PCG 18 . SING C2' C1' no N 18 . 50203 PCG 19 . SING C2' H2' no N 19 . 50203 PCG 20 . SING O2' HO2' no N 20 . 50203 PCG 21 . SING C1' N9 no N 21 . 50203 PCG 22 . SING C1' H1' no N 22 . 50203 PCG 23 . SING N9 C8 yes N 23 . 50203 PCG 24 . SING N9 C4 yes N 24 . 50203 PCG 25 . DOUB C8 N7 yes N 25 . 50203 PCG 26 . SING C8 H8 no N 26 . 50203 PCG 27 . SING N7 C5 yes N 27 . 50203 PCG 28 . SING C5 C6 no N 28 . 50203 PCG 29 . DOUB C5 C4 yes N 29 . 50203 PCG 30 . DOUB C6 O6 no N 30 . 50203 PCG 31 . SING C6 N1 no N 31 . 50203 PCG 32 . SING N1 C2 no N 32 . 50203 PCG 33 . SING N1 HN1 no N 33 . 50203 PCG 34 . SING C2 N2 no N 34 . 50203 PCG 35 . DOUB C2 N3 no N 35 . 50203 PCG 36 . SING N2 HN21 no N 36 . 50203 PCG 37 . SING N2 HN22 no N 37 . 50203 PCG 38 . SING N3 C4 no N 38 . 50203 PCG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50203 _Sample.ID 1 _Sample.Name 'cGMP-bound CBD-D of Plasmodium falciparum PKG' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Plasmodium falciparum PKG cGMP-Binding Domain D' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 350 . . mM . . . . 50203 1 2 cGMP 'natural abundance' . . . . . . 2 . . mM . . . . 50203 1 3 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 50203 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50203 1 5 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 50203 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50203 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50203 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'cGMP-bound CBD-D of Plasmodium falciparum PKG' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 50203 1 temperature 306 . K 50203 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50203 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID NMRFAM-SPARKY 'chemical shift assignment' 50203 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50203 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50203 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50203 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50203 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50203 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50203 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50203 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50203 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50203 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50203 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 15N-Acetyl-Glycine _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 15N-Acetyl-Glycine protons . . . . ppm 7.917 internal direct 1 . . . . . 50203 1 N 15 15N-Acetyl-Glycine nitrogen . . . . ppm 121.088 internal direct 1 . . . . . 50203 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50203 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PfD_cGMP_bound _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 50203 1 3 '2D 1H-13C HSQC' . . . 50203 1 4 '3D HNCACB' . . . 50203 1 5 '3D HN(CO)CA' . . . 50203 1 6 '3D HNCA' . . . 50203 1 7 '3D CBCA(CO)NH' . . . 50203 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50203 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA H H 1 8.334 0.02 . 1 . . . . . 2 ALA H . 50203 1 2 . 1 . 1 2 2 ALA CA C 13 53.2 0.15 . 1 . . . . . 2 ALA CA . 50203 1 3 . 1 . 1 2 2 ALA CB C 13 19.2 0.15 . 1 . . . . . 2 ALA CB . 50203 1 4 . 1 . 1 2 2 ALA N N 15 124.8 0.15 . 1 . . . . . 2 ALA N . 50203 1 5 . 1 . 1 3 3 SER H H 1 8.255 0.02 . 1 . . . . . 3 SER H . 50203 1 6 . 1 . 1 3 3 SER CA C 13 59.4 0.15 . 1 . . . . . 3 SER CA . 50203 1 7 . 1 . 1 3 3 SER CB C 13 63.6 0.15 . 1 . . . . . 3 SER CB . 50203 1 8 . 1 . 1 3 3 SER N N 15 115.11 0.15 . 1 . . . . . 3 SER N . 50203 1 9 . 1 . 1 11 11 SER H H 1 7.843 0.02 . 1 . . . . . 11 SER H . 50203 1 10 . 1 . 1 11 11 SER CA C 13 61.5 0.15 . 1 . . . . . 11 SER CA . 50203 1 11 . 1 . 1 11 11 SER CB C 13 63 0.15 . 1 . . . . . 11 SER CB . 50203 1 12 . 1 . 1 11 11 SER N N 15 112.47 0.15 . 1 . . . . . 11 SER N . 50203 1 13 . 1 . 1 12 12 ILE H H 1 7.444 0.02 . 1 . . . . . 12 ILE H . 50203 1 14 . 1 . 1 12 12 ILE CA C 13 63.9 0.15 . 1 . . . . . 12 ILE CA . 50203 1 15 . 1 . 1 12 12 ILE CB C 13 37.8 0.15 . 1 . . . . . 12 ILE CB . 50203 1 16 . 1 . 1 12 12 ILE N N 15 120.85 0.15 . 1 . . . . . 12 ILE N . 50203 1 17 . 1 . 1 13 13 ILE H H 1 7.737 0.02 . 1 . . . . . 13 ILE H . 50203 1 18 . 1 . 1 13 13 ILE CA C 13 64.5 0.15 . 1 . . . . . 13 ILE CA . 50203 1 19 . 1 . 1 13 13 ILE CB C 13 37.8 0.15 . 1 . . . . . 13 ILE CB . 50203 1 20 . 1 . 1 13 13 ILE N N 15 119.65 0.15 . 1 . . . . . 13 ILE N . 50203 1 21 . 1 . 1 14 14 LYS H H 1 7.833 0.02 . 1 . . . . . 14 LYS H . 50203 1 22 . 1 . 1 14 14 LYS CA C 13 57.6 0.15 . 1 . . . . . 14 LYS CA . 50203 1 23 . 1 . 1 14 14 LYS CB C 13 31.7 0.15 . 1 . . . . . 14 LYS CB . 50203 1 24 . 1 . 1 14 14 LYS N N 15 115.37 0.15 . 1 . . . . . 14 LYS N . 50203 1 25 . 1 . 1 15 15 LYS H H 1 7.369 0.02 . 1 . . . . . 15 LYS H . 50203 1 26 . 1 . 1 15 15 LYS CA C 13 56.6 0.15 . 1 . . . . . 15 LYS CA . 50203 1 27 . 1 . 1 15 15 LYS CB C 13 33.3 0.15 . 1 . . . . . 15 LYS CB . 50203 1 28 . 1 . 1 15 15 LYS N N 15 116.94 0.15 . 1 . . . . . 15 LYS N . 50203 1 29 . 1 . 1 20 20 ARG H H 1 7.435 0.02 . 1 . . . . . 20 ARG H . 50203 1 30 . 1 . 1 20 20 ARG CA C 13 58.3 0.15 . 1 . . . . . 20 ARG CA . 50203 1 31 . 1 . 1 20 20 ARG CB C 13 29.6 0.15 . 1 . . . . . 20 ARG CB . 50203 1 32 . 1 . 1 20 20 ARG N N 15 119.29 0.15 . 1 . . . . . 20 ARG N . 50203 1 33 . 1 . 1 21 21 TYR H H 1 7.803 0.02 . 1 . . . . . 21 TYR H . 50203 1 34 . 1 . 1 21 21 TYR CA C 13 57.1 0.15 . 1 . . . . . 21 TYR CA . 50203 1 35 . 1 . 1 21 21 TYR CB C 13 38.1 0.15 . 1 . . . . . 21 TYR CB . 50203 1 36 . 1 . 1 21 21 TYR N N 15 115.67 0.15 . 1 . . . . . 21 TYR N . 50203 1 37 . 1 . 1 22 22 LEU H H 1 7.201 0.02 . 1 . . . . . 22 LEU H . 50203 1 38 . 1 . 1 22 22 LEU CA C 13 55.4 0.15 . 1 . . . . . 22 LEU CA . 50203 1 39 . 1 . 1 22 22 LEU CB C 13 42.8 0.15 . 1 . . . . . 22 LEU CB . 50203 1 40 . 1 . 1 22 22 LEU N N 15 119.62 0.15 . 1 . . . . . 22 LEU N . 50203 1 41 . 1 . 1 26 26 GLN H H 1 7.612 0.02 . 1 . . . . . 26 GLN H . 50203 1 42 . 1 . 1 26 26 GLN CA C 13 58.7 0.15 . 1 . . . . . 26 GLN CA . 50203 1 43 . 1 . 1 26 26 GLN CB C 13 29.5 0.15 . 1 . . . . . 26 GLN CB . 50203 1 44 . 1 . 1 26 26 GLN N N 15 118.74 0.15 . 1 . . . . . 26 GLN N . 50203 1 45 . 1 . 1 27 27 CYS H H 1 8.703 0.02 . 1 . . . . . 27 CYS H . 50203 1 46 . 1 . 1 27 27 CYS CA C 13 63.5 0.15 . 1 . . . . . 27 CYS CA . 50203 1 47 . 1 . 1 27 27 CYS CB C 13 26.4 0.15 . 1 . . . . . 27 CYS CB . 50203 1 48 . 1 . 1 27 27 CYS N N 15 118.07 0.15 . 1 . . . . . 27 CYS N . 50203 1 49 . 1 . 1 28 28 ASN H H 1 8.003 0.02 . 1 . . . . . 28 ASN H . 50203 1 50 . 1 . 1 28 28 ASN CA C 13 56.5 0.15 . 1 . . . . . 28 ASN CA . 50203 1 51 . 1 . 1 28 28 ASN CB C 13 38.1 0.15 . 1 . . . . . 28 ASN CB . 50203 1 52 . 1 . 1 28 28 ASN N N 15 117.03 0.15 . 1 . . . . . 28 ASN N . 50203 1 53 . 1 . 1 29 29 LEU H H 1 7.51 0.02 . 1 . . . . . 29 LEU H . 50203 1 54 . 1 . 1 29 29 LEU CA C 13 57.93 0.15 . 1 . . . . . 29 LEU CA . 50203 1 55 . 1 . 1 29 29 LEU CB C 13 42.09 0.15 . 1 . . . . . 29 LEU CB . 50203 1 56 . 1 . 1 29 29 LEU N N 15 120.4 0.15 . 1 . . . . . 29 LEU N . 50203 1 57 . 1 . 1 30 30 LEU H H 1 7.579 0.02 . 1 . . . . . 30 LEU H . 50203 1 58 . 1 . 1 30 30 LEU CA C 13 57.9 0.15 . 1 . . . . . 30 LEU CA . 50203 1 59 . 1 . 1 30 30 LEU CB C 13 42.11 0.15 . 1 . . . . . 30 LEU CB . 50203 1 60 . 1 . 1 30 30 LEU N N 15 118.76 0.15 . 1 . . . . . 30 LEU N . 50203 1 61 . 1 . 1 31 31 ILE H H 1 8.023 0.02 . 1 . . . . . 31 ILE H . 50203 1 62 . 1 . 1 31 31 ILE CA C 13 65.3 0.15 . 1 . . . . . 31 ILE CA . 50203 1 63 . 1 . 1 31 31 ILE CB C 13 37.8 0.15 . 1 . . . . . 31 ILE CB . 50203 1 64 . 1 . 1 31 31 ILE N N 15 115.77 0.15 . 1 . . . . . 31 ILE N . 50203 1 65 . 1 . 1 32 32 GLU H H 1 7.572 0.02 . 1 . . . . . 32 GLU H . 50203 1 66 . 1 . 1 32 32 GLU CA C 13 58.4 0.15 . 1 . . . . . 32 GLU CA . 50203 1 67 . 1 . 1 32 32 GLU CB C 13 29.6 0.15 . 1 . . . . . 32 GLU CB . 50203 1 68 . 1 . 1 32 32 GLU N N 15 117.01 0.15 . 1 . . . . . 32 GLU N . 50203 1 69 . 1 . 1 33 33 ALA H H 1 7.595 0.02 . 1 . . . . . 33 ALA H . 50203 1 70 . 1 . 1 33 33 ALA CA C 13 52.8 0.15 . 1 . . . . . 33 ALA CA . 50203 1 71 . 1 . 1 33 33 ALA CB C 13 21.2 0.15 . 1 . . . . . 33 ALA CB . 50203 1 72 . 1 . 1 33 33 ALA N N 15 120.09 0.15 . 1 . . . . . 33 ALA N . 50203 1 73 . 1 . 1 34 34 PHE H H 1 7.566 0.02 . 1 . . . . . 34 PHE H . 50203 1 74 . 1 . 1 34 34 PHE CA C 13 58.1 0.15 . 1 . . . . . 34 PHE CA . 50203 1 75 . 1 . 1 34 34 PHE CB C 13 39.4 0.15 . 1 . . . . . 34 PHE CB . 50203 1 76 . 1 . 1 34 34 PHE N N 15 118.46 0.15 . 1 . . . . . 34 PHE N . 50203 1 77 . 1 . 1 35 35 ARG H H 1 8.114 0.02 . 1 . . . . . 35 ARG H . 50203 1 78 . 1 . 1 35 35 ARG CA C 13 53.8 0.15 . 1 . . . . . 35 ARG CA . 50203 1 79 . 1 . 1 35 35 ARG CB C 13 33.4 0.15 . 1 . . . . . 35 ARG CB . 50203 1 80 . 1 . 1 35 35 ARG N N 15 122.75 0.15 . 1 . . . . . 35 ARG N . 50203 1 81 . 1 . 1 36 36 THR H H 1 8.282 0.02 . 1 . . . . . 36 THR H . 50203 1 82 . 1 . 1 36 36 THR CA C 13 61.3 0.15 . 1 . . . . . 36 THR CA . 50203 1 83 . 1 . 1 36 36 THR CB C 13 70.7 0.15 . 1 . . . . . 36 THR CB . 50203 1 84 . 1 . 1 36 36 THR N N 15 113.82 0.15 . 1 . . . . . 36 THR N . 50203 1 85 . 1 . 1 37 37 THR H H 1 9.005 0.02 . 1 . . . . . 37 THR H . 50203 1 86 . 1 . 1 37 37 THR CA C 13 61 0.15 . 1 . . . . . 37 THR CA . 50203 1 87 . 1 . 1 37 37 THR CB C 13 71.2 0.15 . 1 . . . . . 37 THR CB . 50203 1 88 . 1 . 1 37 37 THR N N 15 119.38 0.15 . 1 . . . . . 37 THR N . 50203 1 89 . 1 . 1 38 38 ARG H H 1 7.579 0.02 . 1 . . . . . 38 ARG H . 50203 1 90 . 1 . 1 38 38 ARG CA C 13 54.4 0.15 . 1 . . . . . 38 ARG CA . 50203 1 91 . 1 . 1 38 38 ARG CB C 13 33.7 0.15 . 1 . . . . . 38 ARG CB . 50203 1 92 . 1 . 1 38 38 ARG N N 15 123.263 0.15 . 1 . . . . . 38 ARG N . 50203 1 93 . 1 . 1 39 39 TYR H H 1 8.841 0.02 . 1 . . . . . 39 TYR H . 50203 1 94 . 1 . 1 39 39 TYR CA C 13 57.7 0.15 . 1 . . . . . 39 TYR CA . 50203 1 95 . 1 . 1 39 39 TYR CB C 13 43.3 0.15 . 1 . . . . . 39 TYR CB . 50203 1 96 . 1 . 1 39 39 TYR N N 15 120.36 0.15 . 1 . . . . . 39 TYR N . 50203 1 97 . 1 . 1 40 40 GLU H H 1 8.952 0.02 . 1 . . . . . 40 GLU H . 50203 1 98 . 1 . 1 40 40 GLU CA C 13 53.7 0.15 . 1 . . . . . 40 GLU CA . 50203 1 99 . 1 . 1 40 40 GLU CB C 13 31.2 0.15 . 1 . . . . . 40 GLU CB . 50203 1 100 . 1 . 1 40 40 GLU N N 15 119.66 0.15 . 1 . . . . . 40 GLU N . 50203 1 101 . 1 . 1 41 41 GLU H H 1 8.385 0.02 . 1 . . . . . 41 GLU H . 50203 1 102 . 1 . 1 41 41 GLU CA C 13 59 0.15 . 1 . . . . . 41 GLU CA . 50203 1 103 . 1 . 1 41 41 GLU CB C 13 29.6 0.15 . 1 . . . . . 41 GLU CB . 50203 1 104 . 1 . 1 41 41 GLU N N 15 121.86 0.15 . 1 . . . . . 41 GLU N . 50203 1 105 . 1 . 1 42 42 GLY H H 1 8.484 0.02 . 1 . . . . . 42 GLY H . 50203 1 106 . 1 . 1 42 42 GLY CA C 13 45 0.15 . 1 . . . . . 42 GLY CA . 50203 1 107 . 1 . 1 42 42 GLY N N 15 114.85 0.15 . 1 . . . . . 42 GLY N . 50203 1 108 . 1 . 1 43 43 ASP H H 1 7.733 0.02 . 1 . . . . . 43 ASP H . 50203 1 109 . 1 . 1 43 43 ASP CA C 13 55.1 0.15 . 1 . . . . . 43 ASP CA . 50203 1 110 . 1 . 1 43 43 ASP CB C 13 41.5 0.15 . 1 . . . . . 43 ASP CB . 50203 1 111 . 1 . 1 43 43 ASP N N 15 120.58 0.15 . 1 . . . . . 43 ASP N . 50203 1 112 . 1 . 1 44 44 TYR H H 1 9.025 0.02 . 1 . . . . . 44 TYR H . 50203 1 113 . 1 . 1 44 44 TYR CA C 13 59 0.15 . 1 . . . . . 44 TYR CA . 50203 1 114 . 1 . 1 44 44 TYR CB C 13 37.7 0.15 . 1 . . . . . 44 TYR CB . 50203 1 115 . 1 . 1 44 44 TYR N N 15 122 0.15 . 1 . . . . . 44 TYR N . 50203 1 116 . 1 . 1 45 45 ILE H H 1 8.616 0.02 . 1 . . . . . 45 ILE H . 50203 1 117 . 1 . 1 45 45 ILE CA C 13 63.8 0.15 . 1 . . . . . 45 ILE CA . 50203 1 118 . 1 . 1 45 45 ILE N N 15 127.72 0.15 . 1 . . . . . 45 ILE N . 50203 1 119 . 1 . 1 46 46 ILE H H 1 7.552 0.02 . 1 . . . . . 46 ILE H . 50203 1 120 . 1 . 1 46 46 ILE CA C 13 60.3 0.15 . 1 . . . . . 46 ILE CA . 50203 1 121 . 1 . 1 46 46 ILE CB C 13 43.9 0.15 . 1 . . . . . 46 ILE CB . 50203 1 122 . 1 . 1 46 46 ILE N N 15 116.41 0.15 . 1 . . . . . 46 ILE N . 50203 1 123 . 1 . 1 47 47 GLN H H 1 8.644 0.02 . 1 . . . . . 47 GLN H . 50203 1 124 . 1 . 1 47 47 GLN CA C 13 53.9 0.15 . 1 . . . . . 47 GLN CA . 50203 1 125 . 1 . 1 47 47 GLN CB C 13 31.1 0.15 . 1 . . . . . 47 GLN CB . 50203 1 126 . 1 . 1 47 47 GLN N N 15 126.71 0.15 . 1 . . . . . 47 GLN N . 50203 1 127 . 1 . 1 48 48 GLU H H 1 8.451 0.02 . 1 . . . . . 48 GLU H . 50203 1 128 . 1 . 1 48 48 GLU CA C 13 57.9 0.15 . 1 . . . . . 48 GLU CA . 50203 1 129 . 1 . 1 48 48 GLU CB C 13 29.7 0.15 . 1 . . . . . 48 GLU CB . 50203 1 130 . 1 . 1 48 48 GLU N N 15 125.84 0.15 . 1 . . . . . 48 GLU N . 50203 1 131 . 1 . 1 49 49 GLY H H 1 8.882 0.02 . 1 . . . . . 49 GLY H . 50203 1 132 . 1 . 1 49 49 GLY CA C 13 45.2 0.15 . 1 . . . . . 49 GLY CA . 50203 1 133 . 1 . 1 49 49 GLY N N 15 112.46 0.15 . 1 . . . . . 49 GLY N . 50203 1 134 . 1 . 1 50 50 GLU H H 1 7.509 0.02 . 1 . . . . . 50 GLU H . 50203 1 135 . 1 . 1 50 50 GLU CA C 13 55.3 0.15 . 1 . . . . . 50 GLU CA . 50203 1 136 . 1 . 1 50 50 GLU CB C 13 31.1 0.15 . 1 . . . . . 50 GLU CB . 50203 1 137 . 1 . 1 50 50 GLU N N 15 119.82 0.15 . 1 . . . . . 50 GLU N . 50203 1 138 . 1 . 1 51 51 VAL H H 1 8.41 0.02 . 1 . . . . . 51 VAL H . 50203 1 139 . 1 . 1 51 51 VAL CA C 13 63.2 0.15 . 1 . . . . . 51 VAL CA . 50203 1 140 . 1 . 1 51 51 VAL CB C 13 32 0.15 . 1 . . . . . 51 VAL CB . 50203 1 141 . 1 . 1 51 51 VAL N N 15 120.11 0.15 . 1 . . . . . 51 VAL N . 50203 1 142 . 1 . 1 52 52 GLY H H 1 9.424 0.02 . 1 . . . . . 52 GLY H . 50203 1 143 . 1 . 1 52 52 GLY CA C 13 45.4 0.15 . 1 . . . . . 52 GLY CA . 50203 1 144 . 1 . 1 52 52 GLY N N 15 114.06 0.15 . 1 . . . . . 52 GLY N . 50203 1 145 . 1 . 1 55 55 PHE H H 1 8.603 0.02 . 1 . . . . . 55 PHE H . 50203 1 146 . 1 . 1 55 55 PHE CA C 13 56.1 0.15 . 1 . . . . . 55 PHE CA . 50203 1 147 . 1 . 1 55 55 PHE CB C 13 42 0.15 . 1 . . . . . 55 PHE CB . 50203 1 148 . 1 . 1 55 55 PHE N N 15 123.59 0.15 . 1 . . . . . 55 PHE N . 50203 1 149 . 1 . 1 56 56 TYR H H 1 7.673 0.02 . 1 . . . . . 56 TYR H . 50203 1 150 . 1 . 1 56 56 TYR CA C 13 57.2 0.15 . 1 . . . . . 56 TYR CA . 50203 1 151 . 1 . 1 56 56 TYR CB C 13 42.4 0.15 . 1 . . . . . 56 TYR CB . 50203 1 152 . 1 . 1 56 56 TYR N N 15 122.85 0.15 . 1 . . . . . 56 TYR N . 50203 1 153 . 1 . 1 57 57 ILE H H 1 8.908 0.02 . 1 . . . . . 57 ILE H . 50203 1 154 . 1 . 1 57 57 ILE CA C 13 59.7 0.15 . 1 . . . . . 57 ILE CA . 50203 1 155 . 1 . 1 57 57 ILE CB C 13 42.5 0.15 . 1 . . . . . 57 ILE CB . 50203 1 156 . 1 . 1 57 57 ILE N N 15 115.39 0.15 . 1 . . . . . 57 ILE N . 50203 1 157 . 1 . 1 58 58 ILE H H 1 8.708 0.02 . 1 . . . . . 58 ILE H . 50203 1 158 . 1 . 1 58 58 ILE CA C 13 63.1 0.15 . 1 . . . . . 58 ILE CA . 50203 1 159 . 1 . 1 58 58 ILE CB C 13 37.7 0.15 . 1 . . . . . 58 ILE CB . 50203 1 160 . 1 . 1 58 58 ILE N N 15 125.69 0.15 . 1 . . . . . 58 ILE N . 50203 1 161 . 1 . 1 59 59 LYS H H 1 8.719 0.02 . 1 . . . . . 59 LYS H . 50203 1 162 . 1 . 1 59 59 LYS CA C 13 60 0.15 . 1 . . . . . 59 LYS CA . 50203 1 163 . 1 . 1 59 59 LYS N N 15 131.4 0.15 . 1 . . . . . 59 LYS N . 50203 1 164 . 1 . 1 60 60 ASN H H 1 8.009 0.02 . 1 . . . . . 60 ASN H . 50203 1 165 . 1 . 1 60 60 ASN CA C 13 53.9 0.15 . 1 . . . . . 60 ASN CA . 50203 1 166 . 1 . 1 60 60 ASN CB C 13 43.7 0.15 . 1 . . . . . 60 ASN CB . 50203 1 167 . 1 . 1 60 60 ASN N N 15 115.19 0.15 . 1 . . . . . 60 ASN N . 50203 1 168 . 1 . 1 61 61 GLY H H 1 8.473 0.02 . 1 . . . . . 61 GLY H . 50203 1 169 . 1 . 1 61 61 GLY CA C 13 44.1 0.15 . 1 . . . . . 61 GLY CA . 50203 1 170 . 1 . 1 61 61 GLY N N 15 110.7 0.15 . 1 . . . . . 61 GLY N . 50203 1 171 . 1 . 1 63 63 VAL H H 1 8.655 0.02 . 1 . . . . . 63 VAL H . 50203 1 172 . 1 . 1 63 63 VAL CA C 13 57.8 0.15 . 1 . . . . . 63 VAL CA . 50203 1 173 . 1 . 1 63 63 VAL CB C 13 34.1 0.15 . 1 . . . . . 63 VAL CB . 50203 1 174 . 1 . 1 63 63 VAL N N 15 111.47 0.15 . 1 . . . . . 63 VAL N . 50203 1 175 . 1 . 1 64 64 GLU H H 1 9.132 0.02 . 1 . . . . . 64 GLU H . 50203 1 176 . 1 . 1 64 64 GLU CA C 13 54.3 0.15 . 1 . . . . . 64 GLU CA . 50203 1 177 . 1 . 1 64 64 GLU CB C 13 33.3 0.15 . 1 . . . . . 64 GLU CB . 50203 1 178 . 1 . 1 64 64 GLU N N 15 120.38 0.15 . 1 . . . . . 64 GLU N . 50203 1 179 . 1 . 1 65 65 ILE H H 1 8.377 0.02 . 1 . . . . . 65 ILE H . 50203 1 180 . 1 . 1 65 65 ILE CA C 13 57.3 0.15 . 1 . . . . . 65 ILE CA . 50203 1 181 . 1 . 1 65 65 ILE CB C 13 35.6 0.15 . 1 . . . . . 65 ILE CB . 50203 1 182 . 1 . 1 65 65 ILE N N 15 123.27 0.15 . 1 . . . . . 65 ILE N . 50203 1 183 . 1 . 1 66 66 VAL H H 1 8.748 0.02 . 1 . . . . . 66 VAL H . 50203 1 184 . 1 . 1 66 66 VAL CA C 13 60.5 0.15 . 1 . . . . . 66 VAL CA . 50203 1 185 . 1 . 1 66 66 VAL CB C 13 35.7 0.15 . 1 . . . . . 66 VAL CB . 50203 1 186 . 1 . 1 66 66 VAL N N 15 128.54 0.15 . 1 . . . . . 66 VAL N . 50203 1 187 . 1 . 1 67 67 LYS H H 1 8.833 0.02 . 1 . . . . . 67 LYS H . 50203 1 188 . 1 . 1 67 67 LYS CA C 13 55.2 0.15 . 1 . . . . . 67 LYS CA . 50203 1 189 . 1 . 1 67 67 LYS CB C 13 37.3 0.15 . 1 . . . . . 67 LYS CB . 50203 1 190 . 1 . 1 67 67 LYS N N 15 127.78 0.15 . 1 . . . . . 67 LYS N . 50203 1 191 . 1 . 1 70 70 LYS H H 1 7.873 0.02 . 1 . . . . . 70 LYS H . 50203 1 192 . 1 . 1 70 70 LYS CA C 13 54.8 0.15 . 1 . . . . . 70 LYS CA . 50203 1 193 . 1 . 1 70 70 LYS CB C 13 34.4 0.15 . 1 . . . . . 70 LYS CB . 50203 1 194 . 1 . 1 70 70 LYS N N 15 122 0.15 . 1 . . . . . 70 LYS N . 50203 1 195 . 1 . 1 71 71 ARG H H 1 8.613 0.02 . 1 . . . . . 71 ARG H . 50203 1 196 . 1 . 1 71 71 ARG CA C 13 56.7 0.15 . 1 . . . . . 71 ARG CA . 50203 1 197 . 1 . 1 71 71 ARG CB C 13 30 0.15 . 1 . . . . . 71 ARG CB . 50203 1 198 . 1 . 1 71 71 ARG N N 15 125.31 0.15 . 1 . . . . . 71 ARG N . 50203 1 199 . 1 . 1 72 72 LEU H H 1 9.31 0.02 . 1 . . . . . 72 LEU H . 50203 1 200 . 1 . 1 72 72 LEU CA C 13 56.16 0.15 . 1 . . . . . 72 LEU CA . 50203 1 201 . 1 . 1 72 72 LEU CB C 13 43.38 0.15 . 1 . . . . . 72 LEU CB . 50203 1 202 . 1 . 1 72 72 LEU N N 15 126.58 0.15 . 1 . . . . . 72 LEU N . 50203 1 203 . 1 . 1 73 73 ARG H H 1 7.218 0.02 . 1 . . . . . 73 ARG H . 50203 1 204 . 1 . 1 73 73 ARG CA C 13 55.4 0.15 . 1 . . . . . 73 ARG CA . 50203 1 205 . 1 . 1 73 73 ARG CB C 13 31.9 0.15 . 1 . . . . . 73 ARG CB . 50203 1 206 . 1 . 1 73 73 ARG N N 15 111.2 0.15 . 1 . . . . . 73 ARG N . 50203 1 207 . 1 . 1 74 74 THR H H 1 8.339 0.02 . 1 . . . . . 74 THR H . 50203 1 208 . 1 . 1 74 74 THR CA C 13 61.2 0.15 . 1 . . . . . 74 THR CA . 50203 1 209 . 1 . 1 74 74 THR CB C 13 70.9 0.15 . 1 . . . . . 74 THR CB . 50203 1 210 . 1 . 1 74 74 THR N N 15 116.03 0.15 . 1 . . . . . 74 THR N . 50203 1 211 . 1 . 1 75 75 LEU H H 1 8.676 0.02 . 1 . . . . . 75 LEU H . 50203 1 212 . 1 . 1 75 75 LEU CA C 13 53.2 0.15 . 1 . . . . . 75 LEU CA . 50203 1 213 . 1 . 1 75 75 LEU CB C 13 45.2 0.15 . 1 . . . . . 75 LEU CB . 50203 1 214 . 1 . 1 75 75 LEU N N 15 123.67 0.15 . 1 . . . . . 75 LEU N . 50203 1 215 . 1 . 1 76 76 GLY H H 1 9.161 0.02 . 1 . . . . . 76 GLY H . 50203 1 216 . 1 . 1 76 76 GLY CA C 13 43.9 0.15 . 1 . . . . . 76 GLY CA . 50203 1 217 . 1 . 1 76 76 GLY N N 15 109.29 0.15 . 1 . . . . . 76 GLY N . 50203 1 218 . 1 . 1 77 77 LYS H H 1 7.996 0.02 . 1 . . . . . 77 LYS H . 50203 1 219 . 1 . 1 77 77 LYS CA C 13 58.6 0.15 . 1 . . . . . 77 LYS CA . 50203 1 220 . 1 . 1 77 77 LYS CB C 13 32.8 0.15 . 1 . . . . . 77 LYS CB . 50203 1 221 . 1 . 1 77 77 LYS N N 15 118.45 0.15 . 1 . . . . . 77 LYS N . 50203 1 222 . 1 . 1 78 78 ASN H H 1 8.919 0.02 . 1 . . . . . 78 ASN H . 50203 1 223 . 1 . 1 78 78 ASN CA C 13 55.7 0.15 . 1 . . . . . 78 ASN CA . 50203 1 224 . 1 . 1 78 78 ASN CB C 13 37.2 0.15 . 1 . . . . . 78 ASN CB . 50203 1 225 . 1 . 1 78 78 ASN N N 15 116.63 0.15 . 1 . . . . . 78 ASN N . 50203 1 226 . 1 . 1 79 79 ASP H H 1 8.312 0.02 . 1 . . . . . 79 ASP H . 50203 1 227 . 1 . 1 79 79 ASP CA C 13 53.7 0.15 . 1 . . . . . 79 ASP CA . 50203 1 228 . 1 . 1 79 79 ASP CB C 13 43.6 0.15 . 1 . . . . . 79 ASP CB . 50203 1 229 . 1 . 1 79 79 ASP N N 15 119.04 0.15 . 1 . . . . . 79 ASP N . 50203 1 230 . 1 . 1 80 80 TYR H H 1 8.068 0.02 . 1 . . . . . 80 TYR H . 50203 1 231 . 1 . 1 80 80 TYR CA C 13 54.7 0.15 . 1 . . . . . 80 TYR CA . 50203 1 232 . 1 . 1 80 80 TYR CB C 13 43.2 0.15 . 1 . . . . . 80 TYR CB . 50203 1 233 . 1 . 1 80 80 TYR N N 15 114.55 0.15 . 1 . . . . . 80 TYR N . 50203 1 234 . 1 . 1 81 81 PHE H H 1 8.555 0.02 . 1 . . . . . 81 PHE H . 50203 1 235 . 1 . 1 81 81 PHE CA C 13 56.9 0.15 . 1 . . . . . 81 PHE CA . 50203 1 236 . 1 . 1 81 81 PHE CB C 13 40.7 0.15 . 1 . . . . . 81 PHE CB . 50203 1 237 . 1 . 1 81 81 PHE N N 15 110.57 0.15 . 1 . . . . . 81 PHE N . 50203 1 238 . 1 . 1 82 82 GLY H H 1 9.464 0.02 . 1 . . . . . 82 GLY H . 50203 1 239 . 1 . 1 82 82 GLY CA C 13 45 0.15 . 1 . . . . . 82 GLY CA . 50203 1 240 . 1 . 1 82 82 GLY N N 15 105.31 0.15 . 1 . . . . . 82 GLY N . 50203 1 241 . 1 . 1 85 85 ALA H H 1 8.703 0.02 . 1 . . . . . 85 ALA H . 50203 1 242 . 1 . 1 85 85 ALA CA C 13 55.43 0.15 . 1 . . . . . 85 ALA CA . 50203 1 243 . 1 . 1 85 85 ALA CB C 13 20.51 0.15 . 1 . . . . . 85 ALA CB . 50203 1 244 . 1 . 1 85 85 ALA N N 15 118.067 0.15 . 1 . . . . . 85 ALA N . 50203 1 245 . 1 . 1 86 86 LEU H H 1 6.454 0.02 . 1 . . . . . 86 LEU H . 50203 1 246 . 1 . 1 86 86 LEU CA C 13 56.5 0.15 . 1 . . . . . 86 LEU CA . 50203 1 247 . 1 . 1 86 86 LEU CB C 13 41.9 0.15 . 1 . . . . . 86 LEU CB . 50203 1 248 . 1 . 1 86 86 LEU N N 15 113.16 0.15 . 1 . . . . . 86 LEU N . 50203 1 249 . 1 . 1 87 87 LEU H H 1 7.868 0.02 . 1 . . . . . 87 LEU H . 50203 1 250 . 1 . 1 87 87 LEU CA C 13 56.87 0.15 . 1 . . . . . 87 LEU CA . 50203 1 251 . 1 . 1 87 87 LEU CB C 13 42.27 0.15 . 1 . . . . . 87 LEU CB . 50203 1 252 . 1 . 1 87 87 LEU N N 15 116.75 0.15 . 1 . . . . . 87 LEU N . 50203 1 253 . 1 . 1 88 88 TYR H H 1 7.372 0.02 . 1 . . . . . 88 TYR H . 50203 1 254 . 1 . 1 88 88 TYR CA C 13 56.1 0.15 . 1 . . . . . 88 TYR CA . 50203 1 255 . 1 . 1 88 88 TYR CB C 13 38.1 0.15 . 1 . . . . . 88 TYR CB . 50203 1 256 . 1 . 1 88 88 TYR N N 15 113.11 0.15 . 1 . . . . . 88 TYR N . 50203 1 257 . 1 . 1 92 92 ARG H H 1 9.144 0.02 . 1 . . . . . 92 ARG H . 50203 1 258 . 1 . 1 92 92 ARG CA C 13 56.1 0.15 . 1 . . . . . 92 ARG CA . 50203 1 259 . 1 . 1 92 92 ARG CB C 13 33.36 0.15 . 1 . . . . . 92 ARG CB . 50203 1 260 . 1 . 1 92 92 ARG N N 15 115.93 0.15 . 1 . . . . . 92 ARG N . 50203 1 261 . 1 . 1 93 93 THR H H 1 9.528 0.02 . 1 . . . . . 93 THR H . 50203 1 262 . 1 . 1 93 93 THR CA C 13 63.56 0.15 . 1 . . . . . 93 THR CA . 50203 1 263 . 1 . 1 93 93 THR CB C 13 70.9 0.15 . 1 . . . . . 93 THR CB . 50203 1 264 . 1 . 1 93 93 THR N N 15 117.16 0.15 . 1 . . . . . 93 THR N . 50203 1 265 . 1 . 1 94 94 ALA H H 1 7.681 0.02 . 1 . . . . . 94 ALA H . 50203 1 266 . 1 . 1 94 94 ALA CA C 13 51.4 0.15 . 1 . . . . . 94 ALA CA . 50203 1 267 . 1 . 1 94 94 ALA CB C 13 20.9 0.15 . 1 . . . . . 94 ALA CB . 50203 1 268 . 1 . 1 94 94 ALA N N 15 118.75 0.15 . 1 . . . . . 94 ALA N . 50203 1 269 . 1 . 1 95 95 SER H H 1 9.2 0.02 . 1 . . . . . 95 SER H . 50203 1 270 . 1 . 1 95 95 SER CA C 13 57.8 0.15 . 1 . . . . . 95 SER CA . 50203 1 271 . 1 . 1 95 95 SER CB C 13 64.5 0.15 . 1 . . . . . 95 SER CB . 50203 1 272 . 1 . 1 95 95 SER N N 15 113.8 0.15 . 1 . . . . . 95 SER N . 50203 1 273 . 1 . 1 96 96 VAL H H 1 8.771 0.02 . 1 . . . . . 96 VAL H . 50203 1 274 . 1 . 1 96 96 VAL CA C 13 61.3 0.15 . 1 . . . . . 96 VAL CA . 50203 1 275 . 1 . 1 96 96 VAL CB C 13 33 0.15 . 1 . . . . . 96 VAL CB . 50203 1 276 . 1 . 1 96 96 VAL N N 15 122.09 0.15 . 1 . . . . . 96 VAL N . 50203 1 277 . 1 . 1 97 97 ILE H H 1 8.882 0.02 . 1 . . . . . 97 ILE H . 50203 1 278 . 1 . 1 97 97 ILE CA C 13 59.49 0.1 . 1 . . . . . 97 ILE CA . 50203 1 279 . 1 . 1 97 97 ILE CB C 13 41.72 0.3 . 1 . . . . . 97 ILE CB . 50203 1 280 . 1 . 1 97 97 ILE N N 15 127.93 0.15 . 1 . . . . . 97 ILE N . 50203 1 281 . 1 . 1 98 98 SER H H 1 8.841 0.02 . 1 . . . . . 98 SER H . 50203 1 282 . 1 . 1 98 98 SER CA C 13 59.4 0.15 . 1 . . . . . 98 SER CA . 50203 1 283 . 1 . 1 98 98 SER CB C 13 63.2 0.15 . 1 . . . . . 98 SER CB . 50203 1 284 . 1 . 1 98 98 SER N N 15 120.36 0.15 . 1 . . . . . 98 SER N . 50203 1 285 . 1 . 1 99 99 LYS H H 1 8.482 0.02 . 1 . . . . . 99 LYS H . 50203 1 286 . 1 . 1 99 99 LYS CA C 13 57.2 0.15 . 1 . . . . . 99 LYS CA . 50203 1 287 . 1 . 1 99 99 LYS CB C 13 34.8 0.15 . 1 . . . . . 99 LYS CB . 50203 1 288 . 1 . 1 99 99 LYS N N 15 129.79 0.15 . 1 . . . . . 99 LYS N . 50203 1 289 . 1 . 1 100 100 VAL H H 1 7.188 0.02 . 1 . . . . . 100 VAL H . 50203 1 290 . 1 . 1 100 100 VAL CA C 13 58.2 0.15 . 1 . . . . . 100 VAL CA . 50203 1 291 . 1 . 1 100 100 VAL CB C 13 36.4 0.15 . 1 . . . . . 100 VAL CB . 50203 1 292 . 1 . 1 100 100 VAL N N 15 107.83 0.15 . 1 . . . . . 100 VAL N . 50203 1 293 . 1 . 1 101 101 ASN H H 1 8.273 0.02 . 1 . . . . . 101 ASN H . 50203 1 294 . 1 . 1 101 101 ASN CA C 13 53.4 0.15 . 1 . . . . . 101 ASN CA . 50203 1 295 . 1 . 1 101 101 ASN CB C 13 39 0.15 . 1 . . . . . 101 ASN CB . 50203 1 296 . 1 . 1 101 101 ASN N N 15 115.75 0.15 . 1 . . . . . 101 ASN N . 50203 1 297 . 1 . 1 102 102 ASN H H 1 8.738 0.02 . 1 . . . . . 102 ASN H . 50203 1 298 . 1 . 1 102 102 ASN CA C 13 54.2 0.15 . 1 . . . . . 102 ASN CA . 50203 1 299 . 1 . 1 102 102 ASN CB C 13 37.2 0.15 . 1 . . . . . 102 ASN CB . 50203 1 300 . 1 . 1 102 102 ASN N N 15 115.49 0.15 . 1 . . . . . 102 ASN N . 50203 1 301 . 1 . 1 103 103 VAL H H 1 7.845 0.02 . 1 . . . . . 103 VAL H . 50203 1 302 . 1 . 1 103 103 VAL CA C 13 63.6 0.15 . 1 . . . . . 103 VAL CA . 50203 1 303 . 1 . 1 103 103 VAL CB C 13 32.5 0.15 . 1 . . . . . 103 VAL CB . 50203 1 304 . 1 . 1 103 103 VAL N N 15 120.66 0.15 . 1 . . . . . 103 VAL N . 50203 1 305 . 1 . 1 104 104 GLU H H 1 8.547 0.02 . 1 . . . . . 104 GLU H . 50203 1 306 . 1 . 1 104 104 GLU CA C 13 54.6 0.15 . 1 . . . . . 104 GLU CA . 50203 1 307 . 1 . 1 104 104 GLU CB C 13 34.1 0.15 . 1 . . . . . 104 GLU CB . 50203 1 308 . 1 . 1 104 104 GLU N N 15 126.94 0.15 . 1 . . . . . 104 GLU N . 50203 1 309 . 1 . 1 105 105 CYS H H 1 9.101 0.02 . 1 . . . . . 105 CYS H . 50203 1 310 . 1 . 1 105 105 CYS CA C 13 57.5 0.15 . 1 . . . . . 105 CYS CA . 50203 1 311 . 1 . 1 105 105 CYS CB C 13 32.4 0.15 . 1 . . . . . 105 CYS CB . 50203 1 312 . 1 . 1 105 105 CYS N N 15 120.85 0.15 . 1 . . . . . 105 CYS N . 50203 1 313 . 1 . 1 106 106 TRP H H 1 9.225 0.02 . 1 . . . . . 106 TRP H . 50203 1 314 . 1 . 1 106 106 TRP CA C 13 55.1 0.15 . 1 . . . . . 106 TRP CA . 50203 1 315 . 1 . 1 106 106 TRP CB C 13 31.4 0.15 . 1 . . . . . 106 TRP CB . 50203 1 316 . 1 . 1 106 106 TRP N N 15 122.79 0.15 . 1 . . . . . 106 TRP N . 50203 1 317 . 1 . 1 107 107 PHE H H 1 9.121 0.02 . 1 . . . . . 107 PHE H . 50203 1 318 . 1 . 1 107 107 PHE CA C 13 55.4 0.15 . 1 . . . . . 107 PHE CA . 50203 1 319 . 1 . 1 107 107 PHE CB C 13 43.3 0.15 . 1 . . . . . 107 PHE CB . 50203 1 320 . 1 . 1 107 107 PHE N N 15 117.31 0.15 . 1 . . . . . 107 PHE N . 50203 1 321 . 1 . 1 108 108 VAL H H 1 8.61 0.02 . 1 . . . . . 108 VAL H . 50203 1 322 . 1 . 1 108 108 VAL CA C 13 59 0.15 . 1 . . . . . 108 VAL CA . 50203 1 323 . 1 . 1 108 108 VAL CB C 13 35.9 0.15 . 1 . . . . . 108 VAL CB . 50203 1 324 . 1 . 1 108 108 VAL N N 15 111.29 0.15 . 1 . . . . . 108 VAL N . 50203 1 325 . 1 . 1 109 109 ASP H H 1 8.8 0.02 . 1 . . . . . 109 ASP H . 50203 1 326 . 1 . 1 109 109 ASP CA C 13 54.5 0.15 . 1 . . . . . 109 ASP CA . 50203 1 327 . 1 . 1 109 109 ASP CB C 13 43.6 0.15 . 1 . . . . . 109 ASP CB . 50203 1 328 . 1 . 1 109 109 ASP N N 15 122.32 0.15 . 1 . . . . . 109 ASP N . 50203 1 329 . 1 . 1 110 110 LYS H H 1 8.067 0.02 . 1 . . . . . 110 LYS H . 50203 1 330 . 1 . 1 110 110 LYS CA C 13 60.4 0.15 . 1 . . . . . 110 LYS CA . 50203 1 331 . 1 . 1 110 110 LYS CB C 13 33.9 0.15 . 1 . . . . . 110 LYS CB . 50203 1 332 . 1 . 1 110 110 LYS N N 15 122.12 0.15 . 1 . . . . . 110 LYS N . 50203 1 333 . 1 . 1 111 111 SER H H 1 8.646 0.02 . 1 . . . . . 111 SER H . 50203 1 334 . 1 . 1 111 111 SER CA C 13 61.6 0.15 . 1 . . . . . 111 SER CA . 50203 1 335 . 1 . 1 111 111 SER CB C 13 62.2 0.15 . 1 . . . . . 111 SER CB . 50203 1 336 . 1 . 1 111 111 SER N N 15 113.06 0.15 . 1 . . . . . 111 SER N . 50203 1 337 . 1 . 1 112 112 VAL H H 1 7.271 0.02 . 1 . . . . . 112 VAL H . 50203 1 338 . 1 . 1 112 112 VAL CA C 13 65.7 0.15 . 1 . . . . . 112 VAL CA . 50203 1 339 . 1 . 1 112 112 VAL CB C 13 32.2 0.15 . 1 . . . . . 112 VAL CB . 50203 1 340 . 1 . 1 112 112 VAL N N 15 122.8 0.15 . 1 . . . . . 112 VAL N . 50203 1 341 . 1 . 1 113 113 PHE H H 1 8.033 0.02 . 1 . . . . . 113 PHE H . 50203 1 342 . 1 . 1 113 113 PHE CA C 13 61.7 0.15 . 1 . . . . . 113 PHE CA . 50203 1 343 . 1 . 1 113 113 PHE CB C 13 39.8 0.15 . 1 . . . . . 113 PHE CB . 50203 1 344 . 1 . 1 113 113 PHE N N 15 120.46 0.15 . 1 . . . . . 113 PHE N . 50203 1 345 . 1 . 1 114 114 LEU H H 1 8.463 0.02 . 1 . . . . . 114 LEU H . 50203 1 346 . 1 . 1 114 114 LEU CA C 13 57 0.15 . 1 . . . . . 114 LEU CA . 50203 1 347 . 1 . 1 114 114 LEU CB C 13 41.3 0.15 . 1 . . . . . 114 LEU CB . 50203 1 348 . 1 . 1 114 114 LEU N N 15 113.48 0.15 . 1 . . . . . 114 LEU N . 50203 1 349 . 1 . 1 115 115 GLN H H 1 7.256 0.02 . 1 . . . . . 115 GLN H . 50203 1 350 . 1 . 1 115 115 GLN CA C 13 58.1 0.15 . 1 . . . . . 115 GLN CA . 50203 1 351 . 1 . 1 115 115 GLN CB C 13 29.9 0.15 . 1 . . . . . 115 GLN CB . 50203 1 352 . 1 . 1 115 115 GLN N N 15 115.03 0.15 . 1 . . . . . 115 GLN N . 50203 1 353 . 1 . 1 116 116 ILE H H 1 7.419 0.02 . 1 . . . . . 116 ILE H . 50203 1 354 . 1 . 1 116 116 ILE CA C 13 63.02 0.15 . 1 . . . . . 116 ILE CA . 50203 1 355 . 1 . 1 116 116 ILE CB C 13 37.6 0.15 . 1 . . . . . 116 ILE CB . 50203 1 356 . 1 . 1 116 116 ILE N N 15 112.37 0.15 . 1 . . . . . 116 ILE N . 50203 1 357 . 1 . 1 117 117 ILE H H 1 6.757 0.02 . 1 . . . . . 117 ILE H . 50203 1 358 . 1 . 1 117 117 ILE CA C 13 61.4 0.15 . 1 . . . . . 117 ILE CA . 50203 1 359 . 1 . 1 117 117 ILE CB C 13 37.5 0.15 . 1 . . . . . 117 ILE CB . 50203 1 360 . 1 . 1 117 117 ILE N N 15 112.37 0.15 . 1 . . . . . 117 ILE N . 50203 1 361 . 1 . 1 118 118 GLN H H 1 6.668 0.02 . 1 . . . . . 118 GLN H . 50203 1 362 . 1 . 1 118 118 GLN CA C 13 55.5 0.15 . 1 . . . . . 118 GLN CA . 50203 1 363 . 1 . 1 118 118 GLN CB C 13 28.3 0.15 . 1 . . . . . 118 GLN CB . 50203 1 364 . 1 . 1 118 118 GLN N N 15 118.89 0.15 . 1 . . . . . 118 GLN N . 50203 1 365 . 1 . 1 119 119 GLY H H 1 8.37 0.02 . 1 . . . . . 119 GLY H . 50203 1 366 . 1 . 1 119 119 GLY CA C 13 44.9 0.15 . 1 . . . . . 119 GLY CA . 50203 1 367 . 1 . 1 119 119 GLY N N 15 112.91 0.15 . 1 . . . . . 119 GLY N . 50203 1 368 . 1 . 1 121 121 MET H H 1 8.434 0.02 . 1 . . . . . 121 MET H . 50203 1 369 . 1 . 1 121 121 MET CA C 13 59.2 0.15 . 1 . . . . . 121 MET CA . 50203 1 370 . 1 . 1 121 121 MET CB C 13 32.6 0.15 . 1 . . . . . 121 MET CB . 50203 1 371 . 1 . 1 121 121 MET N N 15 117.42 0.15 . 1 . . . . . 121 MET N . 50203 1 372 . 1 . 1 122 122 LEU H H 1 7.482 0.02 . 1 . . . . . 122 LEU H . 50203 1 373 . 1 . 1 122 122 LEU CA C 13 59.2 0.15 . 1 . . . . . 122 LEU CA . 50203 1 374 . 1 . 1 122 122 LEU CB C 13 41 0.15 . 1 . . . . . 122 LEU CB . 50203 1 375 . 1 . 1 122 122 LEU N N 15 119.45 0.15 . 1 . . . . . 122 LEU N . 50203 1 376 . 1 . 1 123 123 ALA H H 1 7.558 0.02 . 1 . . . . . 123 ALA H . 50203 1 377 . 1 . 1 123 123 ALA CA C 13 54.9 0.15 . 1 . . . . . 123 ALA CA . 50203 1 378 . 1 . 1 123 123 ALA CB C 13 17.8 0.15 . 1 . . . . . 123 ALA CB . 50203 1 379 . 1 . 1 123 123 ALA N N 15 119.34 0.15 . 1 . . . . . 123 ALA N . 50203 1 380 . 1 . 1 124 124 HIS H H 1 7.573 0.02 . 1 . . . . . 124 HIS H . 50203 1 381 . 1 . 1 124 124 HIS CA C 13 59.5 0.15 . 1 . . . . . 124 HIS CA . 50203 1 382 . 1 . 1 124 124 HIS CB C 13 30 0.15 . 1 . . . . . 124 HIS CB . 50203 1 383 . 1 . 1 124 124 HIS N N 15 117.59 0.15 . 1 . . . . . 124 HIS N . 50203 1 384 . 1 . 1 125 125 LEU H H 1 8.461 0.02 . 1 . . . . . 125 LEU H . 50203 1 385 . 1 . 1 125 125 LEU CA C 13 57.8 0.15 . 1 . . . . . 125 LEU CA . 50203 1 386 . 1 . 1 125 125 LEU CB C 13 41.9 0.15 . 1 . . . . . 125 LEU CB . 50203 1 387 . 1 . 1 125 125 LEU N N 15 119.47 0.15 . 1 . . . . . 125 LEU N . 50203 1 388 . 1 . 1 126 126 GLU H H 1 8.624 0.02 . 1 . . . . . 126 GLU H . 50203 1 389 . 1 . 1 126 126 GLU CA C 13 60.6 0.15 . 1 . . . . . 126 GLU CA . 50203 1 390 . 1 . 1 126 126 GLU CB C 13 29.445 0.15 . 1 . . . . . 126 GLU CB . 50203 1 391 . 1 . 1 126 126 GLU N N 15 118.46 0.15 . 1 . . . . . 126 GLU N . 50203 1 392 . 1 . 1 127 127 GLU H H 1 8.199 0.02 . 1 . . . . . 127 GLU H . 50203 1 393 . 1 . 1 127 127 GLU CA C 13 59.48 0.15 . 1 . . . . . 127 GLU CA . 50203 1 394 . 1 . 1 127 127 GLU CB C 13 29.39 0.15 . 1 . . . . . 127 GLU CB . 50203 1 395 . 1 . 1 127 127 GLU N N 15 121.52 0.15 . 1 . . . . . 127 GLU N . 50203 1 396 . 1 . 1 128 128 ARG H H 1 7.61 0.02 . 1 . . . . . 128 ARG H . 50203 1 397 . 1 . 1 128 128 ARG CA C 13 59.1 0.15 . 1 . . . . . 128 ARG CA . 50203 1 398 . 1 . 1 128 128 ARG CB C 13 29.37 0.15 . 1 . . . . . 128 ARG CB . 50203 1 399 . 1 . 1 128 128 ARG N N 15 119.53 0.15 . 1 . . . . . 128 ARG N . 50203 1 400 . 1 . 1 129 129 ILE H H 1 7.62 0.02 . 1 . . . . . 129 ILE H . 50203 1 401 . 1 . 1 129 129 ILE CA C 13 65.55 0.15 . 1 . . . . . 129 ILE CA . 50203 1 402 . 1 . 1 129 129 ILE CB C 13 38.4 0.15 . 1 . . . . . 129 ILE CB . 50203 1 403 . 1 . 1 129 129 ILE N N 15 121.16 0.15 . 1 . . . . . 129 ILE N . 50203 1 404 . 1 . 1 130 130 LYS H H 1 7.821 0.02 . 1 . . . . . 130 LYS H . 50203 1 405 . 1 . 1 130 130 LYS CA C 13 59.59 0.15 . 1 . . . . . 130 LYS CA . 50203 1 406 . 1 . 1 130 130 LYS CB C 13 31.864 0.15 . 1 . . . . . 130 LYS CB . 50203 1 407 . 1 . 1 130 130 LYS N N 15 118.36 0.15 . 1 . . . . . 130 LYS N . 50203 1 408 . 1 . 1 131 131 MET H H 1 7.952 0.02 . 1 . . . . . 131 MET H . 50203 1 409 . 1 . 1 131 131 MET CA C 13 58.53 0.15 . 1 . . . . . 131 MET CA . 50203 1 410 . 1 . 1 131 131 MET CB C 13 32.35 0.15 . 1 . . . . . 131 MET CB . 50203 1 411 . 1 . 1 131 131 MET N N 15 119.06 0.15 . 1 . . . . . 131 MET N . 50203 1 412 . 1 . 1 132 132 GLN H H 1 8.316 0.02 . 1 . . . . . 132 GLN H . 50203 1 413 . 1 . 1 132 132 GLN CA C 13 58.54 0.15 . 1 . . . . . 132 GLN CA . 50203 1 414 . 1 . 1 132 132 GLN CB C 13 27.66 0.15 . 1 . . . . . 132 GLN CB . 50203 1 415 . 1 . 1 132 132 GLN N N 15 120.09 0.15 . 1 . . . . . 132 GLN N . 50203 1 416 . 1 . 1 133 133 ASP H H 1 8.211 0.02 . 1 . . . . . 133 ASP H . 50203 1 417 . 1 . 1 133 133 ASP CA C 13 55.9 0.15 . 1 . . . . . 133 ASP CA . 50203 1 418 . 1 . 1 133 133 ASP CB C 13 40.121 0.15 . 1 . . . . . 133 ASP CB . 50203 1 419 . 1 . 1 133 133 ASP N N 15 118.48 0.15 . 1 . . . . . 133 ASP N . 50203 1 420 . 1 . 1 134 134 THR H H 1 7.696 0.02 . 1 . . . . . 134 THR H . 50203 1 421 . 1 . 1 134 134 THR CA C 13 63.62 0.15 . 1 . . . . . 134 THR CA . 50203 1 422 . 1 . 1 134 134 THR CB C 13 69.99 0.15 . 1 . . . . . 134 THR CB . 50203 1 423 . 1 . 1 134 134 THR N N 15 113.36 0.15 . 1 . . . . . 134 THR N . 50203 1 424 . 1 . 1 135 135 LYS H H 1 7.977 0.02 . 1 . . . . . 135 LYS H . 50203 1 425 . 1 . 1 135 135 LYS CA C 13 56.6 0.15 . 1 . . . . . 135 LYS CA . 50203 1 426 . 1 . 1 135 135 LYS CB C 13 32.6 0.15 . 1 . . . . . 135 LYS CB . 50203 1 427 . 1 . 1 135 135 LYS N N 15 123.735 0.15 . 1 . . . . . 135 LYS N . 50203 1 428 . 1 . 1 136 136 VAL H H 1 8.107 0.02 . 1 . . . . . 136 VAL H . 50203 1 429 . 1 . 1 136 136 VAL CA C 13 62.73 0.15 . 1 . . . . . 136 VAL CA . 50203 1 430 . 1 . 1 136 136 VAL CB C 13 32.88 0.15 . 1 . . . . . 136 VAL CB . 50203 1 431 . 1 . 1 136 136 VAL N N 15 121.62 0.15 . 1 . . . . . 136 VAL N . 50203 1 432 . 1 . 1 139 139 ASP H H 1 8.328 0.02 . 1 . . . . . 139 ASP H . 50203 1 433 . 1 . 1 139 139 ASP CA C 13 54.7 0.15 . 1 . . . . . 139 ASP CA . 50203 1 434 . 1 . 1 139 139 ASP CB C 13 41.3 0.15 . 1 . . . . . 139 ASP CB . 50203 1 435 . 1 . 1 139 139 ASP N N 15 121.5 0.15 . 1 . . . . . 139 ASP N . 50203 1 436 . 1 . 1 140 140 GLU H H 1 8.276 0.02 . 1 . . . . . 140 GLU H . 50203 1 437 . 1 . 1 140 140 GLU CA C 13 56.4 0.15 . 1 . . . . . 140 GLU CA . 50203 1 438 . 1 . 1 140 140 GLU CB C 13 30.4 0.15 . 1 . . . . . 140 GLU CB . 50203 1 439 . 1 . 1 140 140 GLU N N 15 120.7 0.15 . 1 . . . . . 140 GLU N . 50203 1 440 . 1 . 1 141 141 LEU H H 1 8.174 0.02 . 1 . . . . . 141 LEU H . 50203 1 441 . 1 . 1 141 141 LEU CA C 13 55.2 0.15 . 1 . . . . . 141 LEU CA . 50203 1 442 . 1 . 1 141 141 LEU CB C 13 42.5 0.15 . 1 . . . . . 141 LEU CB . 50203 1 443 . 1 . 1 141 141 LEU N N 15 123.22 0.15 . 1 . . . . . 141 LEU N . 50203 1 444 . 1 . 1 142 142 GLU H H 1 7.838 0.02 . 1 . . . . . 142 GLU H . 50203 1 445 . 1 . 1 142 142 GLU CA C 13 58.007 0.15 . 1 . . . . . 142 GLU CA . 50203 1 446 . 1 . 1 142 142 GLU CB C 13 31.238 0.15 . 1 . . . . . 142 GLU CB . 50203 1 447 . 1 . 1 142 142 GLU N N 15 126.34 0.15 . 1 . . . . . 142 GLU N . 50203 1 stop_ save_